CID 212867

25223-87-4

Structural Information

Molecular Formula

C₁₃H₁₇Cl₂NO

SMILES

C1=CC=C(C=C1)C(=O)CCN(CCCl)CCCl

InChI

InChI=1S/C13H17Cl2NO/c14-7-10-16(11-8-15)9-6-13(17)12-4-2-1-3-5-12/h1-5H,6-11H2

InChIKey

GMVNYBREDDNXGC-UHFFFAOYSA-N

Compound name

3-[bis(2-chloroethyl)amino]-1-phenylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 273.06873 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	274.076006	161.4
[M+Na]+	296.057948	167.6
[M-H]-	272.061454	164.7
[M+NH4]+	291.102553	179.0
[M+K]+	312.031888	162.6
[M+H-H2O]+	256.065990	155.8
[M+HCOO]-	318.066931	175.9
[M+CH3COO]-	332.082581	201.9
[M+Na-2H]-	294.043396	164.4
[M]+	273.06818142	166.5
[M]-	273.06927858	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.